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docked_101209754.pdbqt
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MODEL 1
REMARK VINA RESULT: -7.3 0.000 0.000
REMARK Name =
REMARK 18 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_1 and C_2
REMARK 2 A between atoms: C_2 and O_4
REMARK 3 A between atoms: O_4 and C_5
REMARK 4 A between atoms: C_7 and O_54
REMARK 5 A between atoms: C_9 and O_53
REMARK 6 A between atoms: C_11 and C_51
REMARK 7 A between atoms: C_14 and O_16
REMARK 8 A between atoms: O_16 and C_17
REMARK 9 A between atoms: C_18 and C_43
REMARK 10 A between atoms: C_22 and O_29
REMARK 11 A between atoms: C_24 and O_28
REMARK 12 A between atoms: O_29 and C_30
REMARK 13 A between atoms: C_32 and O_42
REMARK 14 A between atoms: C_34 and O_41
REMARK 15 A between atoms: C_36 and O_40
REMARK 16 A between atoms: C_45 and O_50
REMARK 17 A between atoms: C_46 and O_49
REMARK 18 A between atoms: C_51 and O_52
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 7.521 -3.393 25.420 0.00 0.00 +0.214 A
ATOM 2 C UNL 1 8.663 -2.839 24.610 0.00 0.00 +0.238 A
ATOM 3 O UNL 1 9.488 -3.566 24.074 0.00 0.00 -0.283 OA
ATOM 4 C UNL 1 8.778 -1.395 24.432 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 7.747 -0.616 24.917 0.00 0.00 +0.147 A
ATOM 6 C UNL 1 7.804 0.774 24.782 0.00 0.00 +0.093 A
ATOM 7 C UNL 1 8.903 1.387 24.165 0.00 0.00 +0.131 A
ATOM 8 C UNL 1 9.919 0.596 23.630 0.00 0.00 +0.092 A
ATOM 9 O UNL 1 6.639 -1.137 25.526 0.00 0.00 -0.451 OA
ATOM 10 C UNL 1 9.864 -0.790 23.776 0.00 0.00 +0.135 A
ATOM 11 C UNL 1 6.554 -2.509 25.783 0.00 0.00 +0.181 A
ENDROOT
BRANCH 11 12
ATOM 12 C UNL 1 5.247 -2.766 26.467 0.00 0.00 +0.025 A
ATOM 13 C UNL 1 5.140 -2.700 27.873 0.00 0.00 +0.015 A
ATOM 14 C UNL 1 3.889 -2.565 28.507 0.00 0.00 +0.050 A
ATOM 15 C UNL 1 2.737 -2.486 27.741 0.00 0.00 +0.158 A
ATOM 16 C UNL 1 2.813 -2.606 26.356 0.00 0.00 +0.159 A
ATOM 17 C UNL 1 4.051 -2.745 25.717 0.00 0.00 +0.060 A
BRANCH 16 18
ATOM 18 O UNL 1 1.633 -2.524 25.662 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 1.341 -1.597 25.666 0.00 0.00 +0.292 HD
ENDBRANCH 16 18
BRANCH 15 20
ATOM 20 O UNL 1 1.538 -2.247 28.351 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 1.383 -1.287 28.246 0.00 0.00 +0.292 HD
ENDBRANCH 15 20
ENDBRANCH 11 12
BRANCH 10 22
ATOM 22 O UNL 1 10.891 -1.544 23.286 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 11.457 -1.880 23.998 0.00 0.00 +0.292 HD
ENDBRANCH 10 22
BRANCH 7 24
ATOM 24 O UNL 1 9.054 2.751 24.031 0.00 0.00 -0.461 OA
BRANCH 24 25
ATOM 25 C UNL 1 7.862 3.479 24.362 0.00 0.00 +0.339 C
ATOM 26 O UNL 1 6.864 3.385 23.335 0.00 0.00 -0.337 OA
ATOM 27 C UNL 1 7.206 4.091 22.144 0.00 0.00 +0.198 C
ATOM 28 C UNL 1 7.245 5.586 22.437 0.00 0.00 +0.171 C
ATOM 29 C UNL 1 8.328 5.865 23.487 0.00 0.00 +0.180 C
ATOM 30 C UNL 1 8.162 4.958 24.719 0.00 0.00 +0.214 C
BRANCH 30 31
ATOM 31 O UNL 1 7.073 5.474 25.509 0.00 0.00 -0.383 OA
ATOM 32 H UNL 1 6.237 5.175 25.103 0.00 0.00 +0.210 HD
ENDBRANCH 30 31
BRANCH 29 33
ATOM 33 O UNL 1 9.619 5.745 22.874 0.00 0.00 -0.386 OA
ATOM 34 H UNL 1 10.235 5.315 23.501 0.00 0.00 +0.210 HD
ENDBRANCH 29 33
BRANCH 28 35
ATOM 35 O UNL 1 7.486 6.323 21.241 0.00 0.00 -0.387 OA
ATOM 36 H UNL 1 6.816 6.028 20.593 0.00 0.00 +0.210 HD
ENDBRANCH 28 35
ENDBRANCH 24 25
ENDBRANCH 7 24
BRANCH 1 37
ATOM 37 O UNL 1 7.473 -4.760 25.669 0.00 0.00 -0.452 OA
BRANCH 37 39
ATOM 38 C UNL 1 5.328 -6.078 25.242 0.00 0.00 +0.275 C
ATOM 39 C UNL 1 6.730 -5.589 24.711 0.00 0.00 +0.352 C
ATOM 40 O UNL 1 6.655 -4.981 23.401 0.00 0.00 -0.330 OA
ATOM 41 C UNL 1 6.003 -5.789 22.405 0.00 0.00 +0.179 C
ATOM 42 C UNL 1 4.556 -6.087 22.820 0.00 0.00 +0.178 C
ATOM 43 C UNL 1 4.572 -6.864 24.153 0.00 0.00 +0.192 C
BRANCH 43 44
ATOM 44 O UNL 1 3.223 -7.159 24.545 0.00 0.00 -0.385 OA
ATOM 45 H UNL 1 2.733 -6.322 24.583 0.00 0.00 +0.210 HD
ENDBRANCH 43 44
BRANCH 42 46
ATOM 46 O UNL 1 3.801 -4.866 22.898 0.00 0.00 -0.386 OA
ATOM 47 H UNL 1 3.185 -4.813 22.134 0.00 0.00 +0.210 HD
ENDBRANCH 42 46
BRANCH 41 48
ATOM 48 C UNL 1 6.067 -5.071 21.048 0.00 0.00 +0.190 C
BRANCH 48 49
ATOM 49 O UNL 1 5.671 -3.705 21.164 0.00 0.00 -0.392 OA
ATOM 50 H UNL 1 5.443 -3.547 22.099 0.00 0.00 +0.210 HD
ENDBRANCH 48 49
ENDBRANCH 41 48
BRANCH 38 51
ATOM 51 O UNL 1 5.357 -6.753 26.532 0.00 0.00 -0.452 OA
BRANCH 51 53
ATOM 52 C UNL 1 5.401 -6.313 28.822 0.00 0.00 +0.136 C
ATOM 53 C UNL 1 4.582 -6.334 27.558 0.00 0.00 +0.304 C
ATOM 54 O UNL 1 3.409 -6.031 27.469 0.00 0.00 -0.251 OA
ENDBRANCH 51 53
ENDBRANCH 38 51
ENDBRANCH 37 39
ENDBRANCH 1 37
TORSDOF 17
ENDMDL
MODEL 2
REMARK VINA RESULT: -7.1 1.439 3.399
REMARK Name =
REMARK 18 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_1 and C_2
REMARK 2 A between atoms: C_2 and O_4
REMARK 3 A between atoms: O_4 and C_5
REMARK 4 A between atoms: C_7 and O_54
REMARK 5 A between atoms: C_9 and O_53
REMARK 6 A between atoms: C_11 and C_51
REMARK 7 A between atoms: C_14 and O_16
REMARK 8 A between atoms: O_16 and C_17
REMARK 9 A between atoms: C_18 and C_43
REMARK 10 A between atoms: C_22 and O_29
REMARK 11 A between atoms: C_24 and O_28
REMARK 12 A between atoms: O_29 and C_30
REMARK 13 A between atoms: C_32 and O_42
REMARK 14 A between atoms: C_34 and O_41
REMARK 15 A between atoms: C_36 and O_40
REMARK 16 A between atoms: C_45 and O_50
REMARK 17 A between atoms: C_46 and O_49
REMARK 18 A between atoms: C_51 and O_52
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 7.054 -3.588 25.116 0.00 0.00 +0.214 A
ATOM 2 C UNL 1 8.177 -3.204 24.190 0.00 0.00 +0.238 A
ATOM 3 O UNL 1 8.640 -3.990 23.374 0.00 0.00 -0.283 OA
ATOM 4 C UNL 1 8.713 -1.848 24.242 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 8.066 -0.945 25.062 0.00 0.00 +0.147 A
ATOM 6 C UNL 1 8.538 0.367 25.158 0.00 0.00 +0.093 A
ATOM 7 C UNL 1 9.668 0.774 24.436 0.00 0.00 +0.131 A
ATOM 8 C UNL 1 10.290 -0.124 23.570 0.00 0.00 +0.092 A
ATOM 9 O UNL 1 6.956 -1.262 25.793 0.00 0.00 -0.451 OA
ATOM 10 C UNL 1 9.823 -1.436 23.484 0.00 0.00 +0.135 A
ATOM 11 C UNL 1 6.482 -2.578 25.822 0.00 0.00 +0.181 A
ENDROOT
BRANCH 11 12
ATOM 12 C UNL 1 5.279 -2.611 26.714 0.00 0.00 +0.025 A
ATOM 13 C UNL 1 4.020 -2.172 26.249 0.00 0.00 +0.015 A
ATOM 14 C UNL 1 2.830 -2.532 26.911 0.00 0.00 +0.050 A
ATOM 15 C UNL 1 2.886 -3.340 28.036 0.00 0.00 +0.158 A
ATOM 16 C UNL 1 4.119 -3.738 28.544 0.00 0.00 +0.159 A
ATOM 17 C UNL 1 5.309 -3.381 27.897 0.00 0.00 +0.060 A
BRANCH 16 18
ATOM 18 O UNL 1 4.101 -4.531 29.663 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 3.214 -4.482 30.056 0.00 0.00 +0.292 HD
ENDBRANCH 16 18
BRANCH 15 20
ATOM 20 O UNL 1 1.726 -3.775 28.611 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 1.249 -2.963 28.873 0.00 0.00 +0.292 HD
ENDBRANCH 15 20
ENDBRANCH 11 12
BRANCH 10 22
ATOM 22 O UNL 1 10.474 -2.313 22.665 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 10.784 -3.092 23.153 0.00 0.00 +0.292 HD
ENDBRANCH 10 22
BRANCH 7 24
ATOM 24 O UNL 1 10.220 2.036 24.509 0.00 0.00 -0.461 OA
BRANCH 24 25
ATOM 25 C UNL 1 9.975 2.821 23.333 0.00 0.00 +0.339 C
ATOM 26 O UNL 1 11.083 3.672 23.007 0.00 0.00 -0.337 OA
ATOM 27 C UNL 1 11.268 4.744 23.928 0.00 0.00 +0.198 C
ATOM 28 C UNL 1 10.080 5.694 23.842 0.00 0.00 +0.171 C
ATOM 29 C UNL 1 8.803 4.941 24.233 0.00 0.00 +0.180 C
ATOM 30 C UNL 1 8.657 3.632 23.436 0.00 0.00 +0.214 C
BRANCH 30 31
ATOM 31 O UNL 1 8.214 3.966 22.107 0.00 0.00 -0.383 OA
ATOM 32 H UNL 1 7.294 3.654 22.007 0.00 0.00 +0.210 HD
ENDBRANCH 30 31
BRANCH 29 33
ATOM 33 O UNL 1 8.794 4.734 25.653 0.00 0.00 -0.386 OA
ATOM 34 H UNL 1 9.361 5.407 26.080 0.00 0.00 +0.210 HD
ENDBRANCH 29 33
BRANCH 28 35
ATOM 35 O UNL 1 10.285 6.828 24.680 0.00 0.00 -0.387 OA
ATOM 36 H UNL 1 9.623 6.767 25.397 0.00 0.00 +0.210 HD
ENDBRANCH 28 35
ENDBRANCH 24 25
ENDBRANCH 7 24
BRANCH 1 37
ATOM 37 O UNL 1 6.616 -4.908 25.132 0.00 0.00 -0.452 OA
BRANCH 37 39
ATOM 38 C UNL 1 4.842 -5.647 23.450 0.00 0.00 +0.275 C
ATOM 39 C UNL 1 5.183 -5.139 24.903 0.00 0.00 +0.352 C
ATOM 40 O UNL 1 4.587 -5.955 25.938 0.00 0.00 -0.330 OA
ATOM 41 C UNL 1 3.168 -6.147 25.802 0.00 0.00 +0.179 C
ATOM 42 C UNL 1 2.847 -6.845 24.473 0.00 0.00 +0.178 C
ATOM 43 C UNL 1 3.337 -5.953 23.313 0.00 0.00 +0.192 C
BRANCH 43 44
ATOM 44 O UNL 1 3.032 -6.590 22.063 0.00 0.00 -0.385 OA
ATOM 45 H UNL 1 3.242 -5.965 21.351 0.00 0.00 +0.210 HD
ENDBRANCH 43 44
BRANCH 42 46
ATOM 46 O UNL 1 3.431 -8.158 24.448 0.00 0.00 -0.386 OA
ATOM 47 H UNL 1 2.773 -8.816 24.767 0.00 0.00 +0.210 HD
ENDBRANCH 42 46
BRANCH 41 48
ATOM 48 C UNL 1 2.647 -6.952 27.003 0.00 0.00 +0.190 C
BRANCH 48 49
ATOM 49 O UNL 1 3.671 -7.154 27.976 0.00 0.00 -0.392 OA
ATOM 50 H UNL 1 4.437 -6.614 27.708 0.00 0.00 +0.210 HD
ENDBRANCH 48 49
ENDBRANCH 41 48
BRANCH 38 51
ATOM 51 O UNL 1 5.369 -4.826 22.369 0.00 0.00 -0.452 OA
BRANCH 51 53
ATOM 52 C UNL 1 7.016 -6.404 21.885 0.00 0.00 +0.136 C
ATOM 53 C UNL 1 6.058 -5.376 21.344 0.00 0.00 +0.304 C
ATOM 54 O UNL 1 5.926 -5.078 20.173 0.00 0.00 -0.251 OA
ENDBRANCH 51 53
ENDBRANCH 38 51
ENDBRANCH 37 39
ENDBRANCH 1 37
TORSDOF 17
ENDMDL
MODEL 3
REMARK VINA RESULT: -7.1 1.043 1.315
REMARK Name =
REMARK 18 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_1 and C_2
REMARK 2 A between atoms: C_2 and O_4
REMARK 3 A between atoms: O_4 and C_5
REMARK 4 A between atoms: C_7 and O_54
REMARK 5 A between atoms: C_9 and O_53
REMARK 6 A between atoms: C_11 and C_51
REMARK 7 A between atoms: C_14 and O_16
REMARK 8 A between atoms: O_16 and C_17
REMARK 9 A between atoms: C_18 and C_43
REMARK 10 A between atoms: C_22 and O_29
REMARK 11 A between atoms: C_24 and O_28
REMARK 12 A between atoms: O_29 and C_30
REMARK 13 A between atoms: C_32 and O_42
REMARK 14 A between atoms: C_34 and O_41
REMARK 15 A between atoms: C_36 and O_40
REMARK 16 A between atoms: C_45 and O_50
REMARK 17 A between atoms: C_46 and O_49
REMARK 18 A between atoms: C_51 and O_52
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 7.673 -2.943 25.080 0.00 0.00 +0.214 A
ATOM 2 C UNL 1 8.759 -2.434 24.170 0.00 0.00 +0.238 A
ATOM 3 O UNL 1 9.621 -3.174 23.714 0.00 0.00 -0.283 OA
ATOM 4 C UNL 1 8.774 -1.024 23.795 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 7.702 -0.253 24.200 0.00 0.00 +0.147 A
ATOM 6 C UNL 1 7.664 1.106 23.876 0.00 0.00 +0.093 A
ATOM 7 C UNL 1 8.707 1.697 23.150 0.00 0.00 +0.131 A
ATOM 8 C UNL 1 9.763 0.907 22.698 0.00 0.00 +0.092 A
ATOM 9 O UNL 1 6.644 -0.755 24.905 0.00 0.00 -0.451 OA
ATOM 10 C UNL 1 9.804 -0.447 23.032 0.00 0.00 +0.135 A
ATOM 11 C UNL 1 6.656 -2.081 25.347 0.00 0.00 +0.181 A
ENDROOT
BRANCH 11 12
ATOM 12 C UNL 1 5.384 -2.325 26.097 0.00 0.00 +0.025 A
ATOM 13 C UNL 1 5.216 -1.846 27.415 0.00 0.00 +0.015 A
ATOM 14 C UNL 1 3.937 -1.729 27.994 0.00 0.00 +0.050 A
ATOM 15 C UNL 1 2.816 -2.079 27.259 0.00 0.00 +0.158 A
ATOM 16 C UNL 1 2.961 -2.607 25.979 0.00 0.00 +0.159 A
ATOM 17 C UNL 1 4.228 -2.732 25.396 0.00 0.00 +0.060 A
BRANCH 16 18
ATOM 18 O UNL 1 1.809 -2.938 25.312 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 1.892 -3.854 24.998 0.00 0.00 +0.292 HD
ENDBRANCH 16 18
BRANCH 15 20
ATOM 20 O UNL 1 1.572 -1.863 27.783 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 0.964 -1.881 27.017 0.00 0.00 +0.292 HD
ENDBRANCH 15 20
ENDBRANCH 11 12
BRANCH 10 22
ATOM 22 O UNL 1 10.869 -1.194 22.619 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 11.615 -1.121 23.235 0.00 0.00 +0.292 HD
ENDBRANCH 10 22
BRANCH 7 24
ATOM 24 O UNL 1 8.764 3.037 22.828 0.00 0.00 -0.461 OA
BRANCH 24 25
ATOM 25 C UNL 1 9.198 3.856 23.923 0.00 0.00 +0.339 C
ATOM 26 O UNL 1 8.177 4.020 24.918 0.00 0.00 -0.337 OA
ATOM 27 C UNL 1 7.085 4.828 24.485 0.00 0.00 +0.198 C
ATOM 28 C UNL 1 7.570 6.256 24.265 0.00 0.00 +0.171 C
ATOM 29 C UNL 1 8.637 6.260 23.163 0.00 0.00 +0.180 C
ATOM 30 C UNL 1 9.742 5.227 23.447 0.00 0.00 +0.214 C
BRANCH 30 31
ATOM 31 O UNL 1 10.602 5.765 24.470 0.00 0.00 -0.383 OA
ATOM 32 H UNL 1 10.113 6.469 24.938 0.00 0.00 +0.210 HD
ENDBRANCH 30 31
BRANCH 29 33
ATOM 33 O UNL 1 8.002 6.064 21.892 0.00 0.00 -0.386 OA
ATOM 34 H UNL 1 8.685 5.893 21.213 0.00 0.00 +0.210 HD
ENDBRANCH 29 33
BRANCH 28 35
ATOM 35 O UNL 1 6.478 7.107 23.927 0.00 0.00 -0.387 OA
ATOM 36 H UNL 1 6.217 7.564 24.751 0.00 0.00 +0.210 HD
ENDBRANCH 28 35
ENDBRANCH 24 25
ENDBRANCH 7 24
BRANCH 1 37
ATOM 37 O UNL 1 7.722 -4.263 25.514 0.00 0.00 -0.452 OA
BRANCH 37 39
ATOM 38 C UNL 1 5.714 -5.833 25.345 0.00 0.00 +0.275 C
ATOM 39 C UNL 1 7.031 -5.265 24.690 0.00 0.00 +0.352 C
ATOM 40 O UNL 1 6.834 -4.815 23.330 0.00 0.00 -0.330 OA
ATOM 41 C UNL 1 6.230 -5.789 22.461 0.00 0.00 +0.179 C
ATOM 42 C UNL 1 4.842 -6.186 22.983 0.00 0.00 +0.178 C
ATOM 43 C UNL 1 4.999 -6.806 24.387 0.00 0.00 +0.192 C
BRANCH 43 44
ATOM 44 O UNL 1 3.708 -7.192 24.882 0.00 0.00 -0.385 OA
ATOM 45 H UNL 1 3.843 -7.812 25.616 0.00 0.00 +0.210 HD
ENDBRANCH 43 44
BRANCH 42 46
ATOM 46 O UNL 1 3.965 -5.047 22.975 0.00 0.00 -0.386 OA
ATOM 47 H UNL 1 3.618 -4.908 22.065 0.00 0.00 +0.210 HD
ENDBRANCH 42 46
BRANCH 41 48
ATOM 48 C UNL 1 6.157 -5.221 21.035 0.00 0.00 +0.190 C
BRANCH 48 49
ATOM 49 O UNL 1 5.750 -3.855 21.040 0.00 0.00 -0.392 OA
ATOM 50 H UNL 1 4.986 -3.781 21.642 0.00 0.00 +0.210 HD
ENDBRANCH 48 49
ENDBRANCH 41 48
BRANCH 38 51
ATOM 51 O UNL 1 5.871 -6.355 26.695 0.00 0.00 -0.452 OA
BRANCH 51 53
ATOM 52 C UNL 1 4.074 -5.571 27.959 0.00 0.00 +0.136 C
ATOM 53 C UNL 1 5.569 -5.602 27.776 0.00 0.00 +0.304 C
ATOM 54 O UNL 1 6.380 -5.035 28.482 0.00 0.00 -0.251 OA
ENDBRANCH 51 53
ENDBRANCH 38 51
ENDBRANCH 37 39
ENDBRANCH 1 37
TORSDOF 17
ENDMDL
MODEL 4
REMARK VINA RESULT: -6.9 2.168 8.476
REMARK Name =
REMARK 18 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_1 and C_2
REMARK 2 A between atoms: C_2 and O_4
REMARK 3 A between atoms: O_4 and C_5
REMARK 4 A between atoms: C_7 and O_54
REMARK 5 A between atoms: C_9 and O_53
REMARK 6 A between atoms: C_11 and C_51
REMARK 7 A between atoms: C_14 and O_16
REMARK 8 A between atoms: O_16 and C_17
REMARK 9 A between atoms: C_18 and C_43
REMARK 10 A between atoms: C_22 and O_29
REMARK 11 A between atoms: C_24 and O_28
REMARK 12 A between atoms: O_29 and C_30
REMARK 13 A between atoms: C_32 and O_42
REMARK 14 A between atoms: C_34 and O_41
REMARK 15 A between atoms: C_36 and O_40
REMARK 16 A between atoms: C_45 and O_50
REMARK 17 A between atoms: C_46 and O_49
REMARK 18 A between atoms: C_51 and O_52
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 7.998 -1.782 26.220 0.00 0.00 +0.214 A
ATOM 2 C UNL 1 7.911 -3.209 26.692 0.00 0.00 +0.238 A
ATOM 3 O UNL 1 8.887 -3.808 27.123 0.00 0.00 -0.283 OA
ATOM 4 C UNL 1 6.622 -3.894 26.663 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 5.517 -3.142 26.319 0.00 0.00 +0.147 A
ATOM 6 C UNL 1 4.257 -3.744 26.268 0.00 0.00 +0.093 A
ATOM 7 C UNL 1 4.105 -5.107 26.555 0.00 0.00 +0.131 A
ATOM 8 C UNL 1 5.214 -5.853 26.952 0.00 0.00 +0.092 A
ATOM 9 O UNL 1 5.581 -1.807 26.030 0.00 0.00 -0.451 OA
ATOM 10 C UNL 1 6.471 -5.252 26.991 0.00 0.00 +0.135 A
ATOM 11 C UNL 1 6.817 -1.157 25.968 0.00 0.00 +0.181 A
ENDROOT
BRANCH 11 12
ATOM 12 C UNL 1 6.563 0.276 25.617 0.00 0.00 +0.025 A
ATOM 13 C UNL 1 7.165 1.320 26.353 0.00 0.00 +0.015 A
ATOM 14 C UNL 1 7.250 2.627 25.834 0.00 0.00 +0.050 A
ATOM 15 C UNL 1 6.745 2.899 24.573 0.00 0.00 +0.158 A
ATOM 16 C UNL 1 6.098 1.899 23.853 0.00 0.00 +0.159 A
ATOM 17 C UNL 1 6.003 0.598 24.362 0.00 0.00 +0.060 A
BRANCH 16 18
ATOM 18 O UNL 1 5.617 2.241 22.614 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 4.728 1.860 22.518 0.00 0.00 +0.292 HD
ENDBRANCH 16 18
BRANCH 15 20
ATOM 20 O UNL 1 6.925 4.140 24.028 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 6.158 4.274 23.436 0.00 0.00 +0.292 HD
ENDBRANCH 15 20
ENDBRANCH 11 12
BRANCH 10 22
ATOM 22 O UNL 1 7.553 -6.011 27.338 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 8.384 -5.591 27.065 0.00 0.00 +0.292 HD
ENDBRANCH 10 22
BRANCH 7 24
ATOM 24 O UNL 1 2.905 -5.784 26.485 0.00 0.00 -0.461 OA
BRANCH 24 25
ATOM 25 C UNL 1 2.210 -5.561 25.250 0.00 0.00 +0.339 C
ATOM 26 O UNL 1 0.801 -5.808 25.366 0.00 0.00 -0.337 OA
ATOM 27 C UNL 1 0.478 -7.188 25.531 0.00 0.00 +0.198 C
ATOM 28 C UNL 1 0.848 -7.948 24.263 0.00 0.00 +0.171 C
ATOM 29 C UNL 1 2.360 -7.834 24.032 0.00 0.00 +0.180 C
ATOM 30 C UNL 1 2.826 -6.368 24.079 0.00 0.00 +0.214 C
BRANCH 30 31
ATOM 31 O UNL 1 2.452 -5.741 22.836 0.00 0.00 -0.383 OA
ATOM 32 H UNL 1 2.599 -6.384 22.117 0.00 0.00 +0.210 HD
ENDBRANCH 30 31
BRANCH 29 33
ATOM 33 O UNL 1 3.045 -8.669 24.976 0.00 0.00 -0.386 OA
ATOM 34 H UNL 1 3.279 -8.140 25.764 0.00 0.00 +0.210 HD
ENDBRANCH 29 33
BRANCH 28 35
ATOM 35 O UNL 1 0.444 -9.311 24.363 0.00 0.00 -0.387 OA
ATOM 36 H UNL 1 -0.381 -9.394 23.845 0.00 0.00 +0.210 HD
ENDBRANCH 28 35
ENDBRANCH 24 25
ENDBRANCH 7 24
BRANCH 1 37
ATOM 37 O UNL 1 9.244 -1.169 26.156 0.00 0.00 -0.452 OA
BRANCH 37 39
ATOM 38 C UNL 1 9.110 -1.751 23.673 0.00 0.00 +0.275 C
ATOM 39 C UNL 1 9.793 -0.909 24.818 0.00 0.00 +0.352 C
ATOM 40 O UNL 1 9.858 0.503 24.515 0.00 0.00 -0.330 OA
ATOM 41 C UNL 1 10.460 0.814 23.246 0.00 0.00 +0.179 C
ATOM 42 C UNL 1 9.663 0.171 22.103 0.00 0.00 +0.178 C
ATOM 43 C UNL 1 9.673 -1.360 22.292 0.00 0.00 +0.192 C
BRANCH 43 44
ATOM 44 O UNL 1 8.941 -1.975 21.221 0.00 0.00 -0.385 OA
ATOM 45 H UNL 1 8.336 -2.627 21.609 0.00 0.00 +0.210 HD
ENDBRANCH 43 44
BRANCH 42 46
ATOM 46 O UNL 1 8.333 0.716 22.057 0.00 0.00 -0.386 OA
ATOM 47 H UNL 1 8.001 0.845 22.974 0.00 0.00 +0.210 HD
ENDBRANCH 42 46
BRANCH 41 48
ATOM 48 C UNL 1 10.547 2.340 23.087 0.00 0.00 +0.190 C
BRANCH 48 49
ATOM 49 O UNL 1 10.498 2.723 21.714 0.00 0.00 -0.392 OA
ATOM 50 H UNL 1 11.109 2.140 21.227 0.00 0.00 +0.210 HD
ENDBRANCH 48 49
ENDBRANCH 41 48
BRANCH 38 51
ATOM 51 O UNL 1 9.072 -3.188 23.900 0.00 0.00 -0.452 OA
BRANCH 51 53
ATOM 52 C UNL 1 8.296 -5.386 23.794 0.00 0.00 +0.136 C
ATOM 53 C UNL 1 8.030 -3.938 23.474 0.00 0.00 +0.304 C
ATOM 54 O UNL 1 7.042 -3.506 22.915 0.00 0.00 -0.251 OA
ENDBRANCH 51 53
ENDBRANCH 38 51
ENDBRANCH 37 39
ENDBRANCH 1 37
TORSDOF 17
ENDMDL
MODEL 5
REMARK VINA RESULT: -6.8 1.394 3.362
REMARK Name =
REMARK 18 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_1 and C_2
REMARK 2 A between atoms: C_2 and O_4
REMARK 3 A between atoms: O_4 and C_5
REMARK 4 A between atoms: C_7 and O_54
REMARK 5 A between atoms: C_9 and O_53
REMARK 6 A between atoms: C_11 and C_51
REMARK 7 A between atoms: C_14 and O_16
REMARK 8 A between atoms: O_16 and C_17
REMARK 9 A between atoms: C_18 and C_43
REMARK 10 A between atoms: C_22 and O_29
REMARK 11 A between atoms: C_24 and O_28
REMARK 12 A between atoms: O_29 and C_30
REMARK 13 A between atoms: C_32 and O_42
REMARK 14 A between atoms: C_34 and O_41
REMARK 15 A between atoms: C_36 and O_40
REMARK 16 A between atoms: C_45 and O_50
REMARK 17 A between atoms: C_46 and O_49
REMARK 18 A between atoms: C_51 and O_52
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 6.738 -4.033 25.450 0.00 0.00 +0.214 A
ATOM 2 C UNL 1 7.957 -3.702 24.630 0.00 0.00 +0.238 A
ATOM 3 O UNL 1 8.511 -4.538 23.928 0.00 0.00 -0.283 OA
ATOM 4 C UNL 1 8.480 -2.339 24.646 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 7.743 -1.389 25.323 0.00 0.00 +0.147 A
ATOM 6 C UNL 1 8.197 -0.069 25.380 0.00 0.00 +0.093 A
ATOM 7 C UNL 1 9.400 0.299 24.762 0.00 0.00 +0.131 A
ATOM 8 C UNL 1 10.117 -0.650 24.035 0.00 0.00 +0.092 A
ATOM 9 O UNL 1 6.558 -1.666 25.947 0.00 0.00 -0.451 OA
ATOM 10 C UNL 1 9.667 -1.969 23.991 0.00 0.00 +0.135 A
ATOM 11 C UNL 1 6.087 -2.981 26.015 0.00 0.00 +0.181 A
ENDROOT
BRANCH 11 12
ATOM 12 C UNL 1 4.792 -2.965 26.767 0.00 0.00 +0.025 A
ATOM 13 C UNL 1 4.748 -3.289 28.140 0.00 0.00 +0.015 A
ATOM 14 C UNL 1 3.647 -2.927 28.942 0.00 0.00 +0.050 A
ATOM 15 C UNL 1 2.588 -2.232 28.381 0.00 0.00 +0.158 A
ATOM 16 C UNL 1 2.585 -1.952 27.018 0.00 0.00 +0.159 A
ATOM 17 C UNL 1 3.671 -2.311 26.211 0.00 0.00 +0.060 A
BRANCH 16 18
ATOM 18 O UNL 1 1.502 -1.266 26.529 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 1.828 -0.518 26.002 0.00 0.00 +0.292 HD
ENDBRANCH 16 18
BRANCH 15 20
ATOM 20 O UNL 1 1.574 -1.789 29.182 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 2.015 -1.410 29.969 0.00 0.00 +0.292 HD
ENDBRANCH 15 20
ENDBRANCH 11 12
BRANCH 10 22
ATOM 22 O UNL 1 10.408 -2.895 23.313 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 11.341 -2.866 23.577 0.00 0.00 +0.292 HD
ENDBRANCH 10 22
BRANCH 7 24
ATOM 24 O UNL 1 9.937 1.569 24.808 0.00 0.00 -0.461 OA
BRANCH 24 25
ATOM 25 C UNL 1 10.079 2.162 23.509 0.00 0.00 +0.339 C
ATOM 26 O UNL 1 10.595 3.499 23.574 0.00 0.00 -0.337 OA
ATOM 27 C UNL 1 9.672 4.438 24.122 0.00 0.00 +0.198 C
ATOM 28 C UNL 1 8.482 4.584 23.182 0.00 0.00 +0.171 C
ATOM 29 C UNL 1 7.771 3.231 23.056 0.00 0.00 +0.180 C
ATOM 30 C UNL 1 8.761 2.109 22.695 0.00 0.00 +0.214 C
BRANCH 30 31
ATOM 31 O UNL 1 9.076 2.226 21.293 0.00 0.00 -0.383 OA
ATOM 32 H UNL 1 8.300 2.606 20.839 0.00 0.00 +0.210 HD
ENDBRANCH 30 31
BRANCH 29 33
ATOM 33 O UNL 1 7.043 2.967 24.263 0.00 0.00 -0.386 OA
ATOM 34 H UNL 1 7.628 3.121 25.032 0.00 0.00 +0.210 HD
ENDBRANCH 29 33
BRANCH 28 35
ATOM 35 O UNL 1 7.592 5.591 23.656 0.00 0.00 -0.387 OA
ATOM 36 H UNL 1 6.783 5.129 23.952 0.00 0.00 +0.210 HD
ENDBRANCH 28 35
ENDBRANCH 24 25
ENDBRANCH 7 24
BRANCH 1 37
ATOM 37 O UNL 1 6.304 -5.352 25.509 0.00 0.00 -0.452 OA
BRANCH 37 39
ATOM 38 C UNL 1 4.479 -6.185 23.928 0.00 0.00 +0.275 C
ATOM 39 C UNL 1 4.865 -5.592 25.338 0.00 0.00 +0.352 C
ATOM 40 O UNL 1 4.298 -6.340 26.438 0.00 0.00 -0.330 OA
ATOM 41 C UNL 1 2.875 -6.534 26.355 0.00 0.00 +0.179 C
ATOM 42 C UNL 1 2.513 -7.311 25.082 0.00 0.00 +0.178 C
ATOM 43 C UNL 1 2.971 -6.493 23.856 0.00 0.00 +0.192 C
BRANCH 43 44
ATOM 44 O UNL 1 2.626 -7.204 22.657 0.00 0.00 -0.385 OA
ATOM 45 H UNL 1 1.671 -7.377 22.677 0.00 0.00 +0.210 HD
ENDBRANCH 43 44
BRANCH 42 46
ATOM 46 O UNL 1 3.093 -8.625 25.120 0.00 0.00 -0.386 OA
ATOM 47 H UNL 1 3.523 -8.768 25.993 0.00 0.00 +0.210 HD
ENDBRANCH 42 46
BRANCH 41 48
ATOM 48 C UNL 1 2.389 -7.262 27.619 0.00 0.00 +0.190 C
BRANCH 48 49
ATOM 49 O UNL 1 3.447 -7.432 28.560 0.00 0.00 -0.392 OA
ATOM 50 H UNL 1 4.115 -6.747 28.374 0.00 0.00 +0.210 HD
ENDBRANCH 48 49
ENDBRANCH 41 48
BRANCH 38 51
ATOM 51 O UNL 1 4.975 -5.434 22.784 0.00 0.00 -0.452 OA
BRANCH 51 53
ATOM 52 C UNL 1 6.312 -4.900 20.949 0.00 0.00 +0.136 C
ATOM 53 C UNL 1 6.013 -5.888 22.046 0.00 0.00 +0.304 C
ATOM 54 O UNL 1 6.603 -6.932 22.237 0.00 0.00 -0.251 OA
ENDBRANCH 51 53
ENDBRANCH 38 51
ENDBRANCH 37 39
ENDBRANCH 1 37
TORSDOF 17
ENDMDL
MODEL 6
REMARK VINA RESULT: -6.7 1.929 4.472
REMARK Name =
REMARK 18 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_1 and C_2
REMARK 2 A between atoms: C_2 and O_4
REMARK 3 A between atoms: O_4 and C_5
REMARK 4 A between atoms: C_7 and O_54
REMARK 5 A between atoms: C_9 and O_53
REMARK 6 A between atoms: C_11 and C_51
REMARK 7 A between atoms: C_14 and O_16
REMARK 8 A between atoms: O_16 and C_17
REMARK 9 A between atoms: C_18 and C_43
REMARK 10 A between atoms: C_22 and O_29
REMARK 11 A between atoms: C_24 and O_28
REMARK 12 A between atoms: O_29 and C_30
REMARK 13 A between atoms: C_32 and O_42
REMARK 14 A between atoms: C_34 and O_41
REMARK 15 A between atoms: C_36 and O_40
REMARK 16 A between atoms: C_45 and O_50
REMARK 17 A between atoms: C_46 and O_49
REMARK 18 A between atoms: C_51 and O_52
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 7.852 -3.678 25.211 0.00 0.00 +0.214 A
ATOM 2 C UNL 1 8.340 -2.607 26.151 0.00 0.00 +0.238 A
ATOM 3 O UNL 1 8.621 -2.850 27.317 0.00 0.00 -0.283 OA
ATOM 4 C UNL 1 8.514 -1.246 25.654 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 8.338 -1.041 24.300 0.00 0.00 +0.147 A
ATOM 6 C UNL 1 8.485 0.242 23.768 0.00 0.00 +0.093 A
ATOM 7 C UNL 1 8.800 1.327 24.596 0.00 0.00 +0.131 A
ATOM 8 C UNL 1 9.027 1.111 25.955 0.00 0.00 +0.092 A
ATOM 9 O UNL 1 8.035 -2.047 23.426 0.00 0.00 -0.451 OA
ATOM 10 C UNL 1 8.870 -0.169 26.485 0.00 0.00 +0.135 A
ATOM 11 C UNL 1 7.780 -3.339 23.896 0.00 0.00 +0.181 A
ENDROOT
BRANCH 11 12
ATOM 12 C UNL 1 7.464 -4.203 22.715 0.00 0.00 +0.025 A
ATOM 13 C UNL 1 7.478 -5.610 22.821 0.00 0.00 +0.015 A
ATOM 14 C UNL 1 6.837 -6.423 21.866 0.00 0.00 +0.050 A
ATOM 15 C UNL 1 6.167 -5.837 20.804 0.00 0.00 +0.158 A
ATOM 16 C UNL 1 6.187 -4.454 20.648 0.00 0.00 +0.159 A
ATOM 17 C UNL 1 6.826 -3.637 21.589 0.00 0.00 +0.060 A
BRANCH 16 18
ATOM 18 O UNL 1 5.509 -3.942 19.571 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 5.094 -3.107 19.842 0.00 0.00 +0.292 HD
ENDBRANCH 16 18
BRANCH 15 20
ATOM 20 O UNL 1 5.456 -6.622 19.940 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 5.388 -6.100 19.116 0.00 0.00 +0.292 HD
ENDBRANCH 15 20
ENDBRANCH 11 12
BRANCH 10 22
ATOM 22 O UNL 1 9.051 -0.353 27.826 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 8.278 -0.771 28.236 0.00 0.00 +0.292 HD
ENDBRANCH 10 22
BRANCH 7 24
ATOM 24 O UNL 1 8.920 2.629 24.155 0.00 0.00 -0.461 OA
BRANCH 24 25
ATOM 25 C UNL 1 7.779 3.436 24.483 0.00 0.00 +0.339 C
ATOM 26 O UNL 1 6.761 3.375 23.474 0.00 0.00 -0.337 OA
ATOM 27 C UNL 1 7.125 4.027 22.259 0.00 0.00 +0.198 C
ATOM 28 C UNL 1 7.258 5.524 22.510 0.00 0.00 +0.171 C
ATOM 29 C UNL 1 8.373 5.765 23.536 0.00 0.00 +0.180 C
ATOM 30 C UNL 1 8.172 4.903 24.795 0.00 0.00 +0.214 C
BRANCH 30 31
ATOM 31 O UNL 1 7.129 5.504 25.586 0.00 0.00 -0.383 OA
ATOM 32 H UNL 1 6.513 4.798 25.862 0.00 0.00 +0.210 HD
ENDBRANCH 30 31
BRANCH 29 33
ATOM 33 O UNL 1 9.645 5.551 22.908 0.00 0.00 -0.386 OA
ATOM 34 H UNL 1 9.865 6.325 22.353 0.00 0.00 +0.210 HD
ENDBRANCH 29 33
BRANCH 28 35
ATOM 35 O UNL 1 7.524 6.213 21.291 0.00 0.00 -0.387 OA
ATOM 36 H UNL 1 8.494 6.322 21.239 0.00 0.00 +0.210 HD
ENDBRANCH 28 35
ENDBRANCH 24 25
ENDBRANCH 7 24
BRANCH 1 37
ATOM 37 O UNL 1 7.593 -4.948 25.713 0.00 0.00 -0.452 OA
BRANCH 37 39
ATOM 38 C UNL 1 5.339 -6.139 25.861 0.00 0.00 +0.275 C
ATOM 39 C UNL 1 6.362 -5.120 26.496 0.00 0.00 +0.352 C
ATOM 40 O UNL 1 6.630 -5.387 27.891 0.00 0.00 -0.330 OA
ATOM 41 C UNL 1 5.455 -5.487 28.715 0.00 0.00 +0.179 C
ATOM 42 C UNL 1 4.555 -6.631 28.229 0.00 0.00 +0.178 C
ATOM 43 C UNL 1 4.117 -6.335 26.779 0.00 0.00 +0.192 C
BRANCH 43 44
ATOM 44 O UNL 1 3.263 -7.392 26.317 0.00 0.00 -0.385 OA
ATOM 45 H UNL 1 3.489 -7.574 25.391 0.00 0.00 +0.210 HD
ENDBRANCH 43 44
BRANCH 42 46
ATOM 46 O UNL 1 5.239 -7.889 28.355 0.00 0.00 -0.386 OA
ATOM 47 H UNL 1 5.165 -8.210 29.282 0.00 0.00 +0.210 HD
ENDBRANCH 42 46
BRANCH 41 48
ATOM 48 C UNL 1 5.879 -5.684 30.180 0.00 0.00 +0.190 C
BRANCH 48 49
ATOM 49 O UNL 1 6.723 -6.825 30.327 0.00 0.00 -0.392 OA
ATOM 50 H UNL 1 6.859 -7.203 29.439 0.00 0.00 +0.210 HD
ENDBRANCH 48 49
ENDBRANCH 41 48
BRANCH 38 51
ATOM 51 O UNL 1 4.988 -5.879 24.472 0.00 0.00 -0.452 OA
BRANCH 51 53
ATOM 52 C UNL 1 3.006 -5.439 23.323 0.00 0.00 +0.136 C
ATOM 53 C UNL 1 4.141 -4.878 24.140 0.00 0.00 +0.304 C
ATOM 54 O UNL 1 4.282 -3.712 24.449 0.00 0.00 -0.251 OA
ENDBRANCH 51 53
ENDBRANCH 38 51
ENDBRANCH 37 39
ENDBRANCH 1 37
TORSDOF 17
ENDMDL
MODEL 7
REMARK VINA RESULT: -6.6 2.238 9.415
REMARK Name =
REMARK 18 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_1 and C_2
REMARK 2 A between atoms: C_2 and O_4
REMARK 3 A between atoms: O_4 and C_5
REMARK 4 A between atoms: C_7 and O_54
REMARK 5 A between atoms: C_9 and O_53
REMARK 6 A between atoms: C_11 and C_51
REMARK 7 A between atoms: C_14 and O_16
REMARK 8 A between atoms: O_16 and C_17
REMARK 9 A between atoms: C_18 and C_43
REMARK 10 A between atoms: C_22 and O_29
REMARK 11 A between atoms: C_24 and O_28
REMARK 12 A between atoms: O_29 and C_30
REMARK 13 A between atoms: C_32 and O_42
REMARK 14 A between atoms: C_34 and O_41
REMARK 15 A between atoms: C_36 and O_40
REMARK 16 A between atoms: C_45 and O_50
REMARK 17 A between atoms: C_46 and O_49
REMARK 18 A between atoms: C_51 and O_52
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 6.589 1.158 23.271 0.00 0.00 +0.214 A
ATOM 2 C UNL 1 7.210 -0.197 23.057 0.00 0.00 +0.238 A
ATOM 3 O UNL 1 8.184 -0.355 22.332 0.00 0.00 -0.283 OA
ATOM 4 C UNL 1 6.658 -1.354 23.754 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 5.662 -1.116 24.680 0.00 0.00 +0.147 A
ATOM 6 C UNL 1 5.090 -2.185 25.374 0.00 0.00 +0.093 A
ATOM 7 C UNL 1 5.512 -3.500 25.133 0.00 0.00 +0.131 A
ATOM 8 C UNL 1 6.552 -3.734 24.235 0.00 0.00 +0.092 A
ATOM 9 O UNL 1 5.201 0.136 24.976 0.00 0.00 -0.451 OA
ATOM 10 C UNL 1 7.113 -2.666 23.536 0.00 0.00 +0.135 A
ATOM 11 C UNL 1 5.657 1.245 24.256 0.00 0.00 +0.181 A
ENDROOT
BRANCH 11 12
ATOM 12 C UNL 1 4.961 2.457 24.794 0.00 0.00 +0.025 A
ATOM 13 C UNL 1 5.494 3.172 25.889 0.00 0.00 +0.015 A
ATOM 14 C UNL 1 5.085 4.491 26.171 0.00 0.00 +0.050 A
ATOM 15 C UNL 1 4.150 5.109 25.356 0.00 0.00 +0.158 A
ATOM 16 C UNL 1 3.571 4.404 24.305 0.00 0.00 +0.159 A
ATOM 17 C UNL 1 3.965 3.091 24.019 0.00 0.00 +0.060 A
BRANCH 16 18
ATOM 18 O UNL 1 2.648 5.076 23.544 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 1.763 4.873 23.890 0.00 0.00 +0.292 HD
ENDBRANCH 16 18
BRANCH 15 20
ATOM 20 O UNL 1 3.837 6.422 25.566 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 4.258 6.653 26.419 0.00 0.00 +0.292 HD
ENDBRANCH 15 20
ENDBRANCH 11 12
BRANCH 10 22
ATOM 22 O UNL 1 8.100 -2.920 22.627 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 7.847 -3.632 22.018 0.00 0.00 +0.292 HD
ENDBRANCH 10 22
BRANCH 7 24
ATOM 24 O UNL 1 4.969 -4.611 25.744 0.00 0.00 -0.461 OA
BRANCH 24 25
ATOM 25 C UNL 1 5.960 -5.564 26.152 0.00 0.00 +0.339 C
ATOM 26 O UNL 1 5.413 -6.880 26.322 0.00 0.00 -0.337 OA
ATOM 27 C UNL 1 4.549 -6.995 27.451 0.00 0.00 +0.198 C
ATOM 28 C UNL 1 5.359 -6.802 28.727 0.00 0.00 +0.171 C
ATOM 29 C UNL 1 5.966 -5.393 28.730 0.00 0.00 +0.180 C
ATOM 30 C UNL 1 6.724 -5.106 27.422 0.00 0.00 +0.214 C
BRANCH 30 31
ATOM 31 O UNL 1 7.987 -5.797 27.477 0.00 0.00 -0.383 OA
ATOM 32 H UNL 1 7.860 -6.690 27.102 0.00 0.00 +0.210 HD
ENDBRANCH 30 31
BRANCH 29 33
ATOM 33 O UNL 1 4.932 -4.436 28.999 0.00 0.00 -0.386 OA
ATOM 34 H UNL 1 4.119 -4.695 28.520 0.00 0.00 +0.210 HD
ENDBRANCH 29 33
BRANCH 28 35
ATOM 35 O UNL 1 4.539 -7.011 29.874 0.00 0.00 -0.387 OA
ATOM 36 H UNL 1 5.116 -7.399 30.561 0.00 0.00 +0.210 HD
ENDBRANCH 28 35
ENDBRANCH 24 25
ENDBRANCH 7 24
BRANCH 1 37
ATOM 37 O UNL 1 7.055 2.237 22.528 0.00 0.00 -0.452 OA
BRANCH 37 39
ATOM 38 C UNL 1 8.744 3.719 23.744 0.00 0.00 +0.275 C
ATOM 39 C UNL 1 7.263 3.503 23.246 0.00 0.00 +0.352 C
ATOM 40 O UNL 1 6.743 4.639 22.518 0.00 0.00 -0.330 OA
ATOM 41 C UNL 1 6.853 5.893 23.213 0.00 0.00 +0.179 C
ATOM 42 C UNL 1 8.324 6.215 23.508 0.00 0.00 +0.178 C
ATOM 43 C UNL 1 8.905 5.102 24.405 0.00 0.00 +0.192 C
BRANCH 43 44
ATOM 44 O UNL 1 10.279 5.398 24.698 0.00 0.00 -0.385 OA
ATOM 45 H UNL 1 10.654 5.860 23.932 0.00 0.00 +0.210 HD
ENDBRANCH 43 44
BRANCH 42 46
ATOM 46 O UNL 1 9.054 6.375 22.280 0.00 0.00 -0.386 OA
ATOM 47 H UNL 1 9.365 5.496 21.967 0.00 0.00 +0.210 HD
ENDBRANCH 42 46
BRANCH 41 48
ATOM 48 C UNL 1 6.189 6.997 22.374 0.00 0.00 +0.190 C
BRANCH 48 49
ATOM 49 O UNL 1 6.731 7.045 21.056 0.00 0.00 -0.392 OA
ATOM 50 H UNL 1 7.053 7.953 20.906 0.00 0.00 +0.210 HD
ENDBRANCH 48 49
ENDBRANCH 41 48
BRANCH 38 51
ATOM 51 O UNL 1 9.296 2.628 24.534 0.00 0.00 -0.452 OA
BRANCH 51 53
ATOM 52 C UNL 1 10.544 2.205 22.610 0.00 0.00 +0.136 C
ATOM 53 C UNL 1 10.273 1.833 24.044 0.00 0.00 +0.304 C
ATOM 54 O UNL 1 10.836 0.953 24.666 0.00 0.00 -0.251 OA
ENDBRANCH 51 53
ENDBRANCH 38 51
ENDBRANCH 37 39
ENDBRANCH 1 37
TORSDOF 17
ENDMDL
MODEL 8
REMARK VINA RESULT: -6.4 2.230 9.493
REMARK Name =
REMARK 18 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_1 and C_2
REMARK 2 A between atoms: C_2 and O_4
REMARK 3 A between atoms: O_4 and C_5
REMARK 4 A between atoms: C_7 and O_54
REMARK 5 A between atoms: C_9 and O_53
REMARK 6 A between atoms: C_11 and C_51
REMARK 7 A between atoms: C_14 and O_16
REMARK 8 A between atoms: O_16 and C_17
REMARK 9 A between atoms: C_18 and C_43
REMARK 10 A between atoms: C_22 and O_29
REMARK 11 A between atoms: C_24 and O_28
REMARK 12 A between atoms: O_29 and C_30
REMARK 13 A between atoms: C_32 and O_42
REMARK 14 A between atoms: C_34 and O_41
REMARK 15 A between atoms: C_36 and O_40
REMARK 16 A between atoms: C_45 and O_50
REMARK 17 A between atoms: C_46 and O_49
REMARK 18 A between atoms: C_51 and O_52
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 6.665 1.091 23.204 0.00 0.00 +0.214 A
ATOM 2 C UNL 1 7.318 -0.250 22.997 0.00 0.00 +0.238 A
ATOM 3 O UNL 1 8.313 -0.384 22.297 0.00 0.00 -0.283 OA
ATOM 4 C UNL 1 6.771 -1.422 23.673 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 5.748 -1.210 24.575 0.00 0.00 +0.147 A
ATOM 6 C UNL 1 5.179 -2.295 25.247 0.00 0.00 +0.093 A
ATOM 7 C UNL 1 5.632 -3.600 25.008 0.00 0.00 +0.131 A
ATOM 8 C UNL 1 6.700 -3.807 24.136 0.00 0.00 +0.092 A
ATOM 9 O UNL 1 5.254 0.031 24.866 0.00 0.00 -0.451 OA
ATOM 10 C UNL 1 7.258 -2.723 23.459 0.00 0.00 +0.135 A
ATOM 11 C UNL 1 5.706 1.154 24.165 0.00 0.00 +0.181 A
ENDROOT
BRANCH 11 12
ATOM 12 C UNL 1 4.974 2.348 24.693 0.00 0.00 +0.025 A
ATOM 13 C UNL 1 5.453 3.054 25.818 0.00 0.00 +0.015 A
ATOM 14 C UNL 1 5.016 4.362 26.102 0.00 0.00 +0.050 A
ATOM 15 C UNL 1 4.105 4.980 25.260 0.00 0.00 +0.158 A
ATOM 16 C UNL 1 3.576 4.283 24.177 0.00 0.00 +0.159 A
ATOM 17 C UNL 1 4.000 2.980 23.889 0.00 0.00 +0.060 A
BRANCH 16 18
ATOM 18 O UNL 1 2.675 4.954 23.390 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 2.885 4.767 22.460 0.00 0.00 +0.292 HD
ENDBRANCH 16 18
BRANCH 15 20
ATOM 20 O UNL 1 3.765 6.286 25.477 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 4.149 6.509 26.349 0.00 0.00 +0.292 HD
ENDBRANCH 15 20
ENDBRANCH 11 12
BRANCH 10 22
ATOM 22 O UNL 1 8.272 -2.952 22.573 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 8.049 -3.665 21.954 0.00 0.00 +0.292 HD
ENDBRANCH 10 22
BRANCH 7 24
ATOM 24 O UNL 1 5.096 -4.725 25.598 0.00 0.00 -0.461 OA
BRANCH 24 25
ATOM 25 C UNL 1 3.666 -4.786 25.487 0.00 0.00 +0.339 C
ATOM 26 O UNL 1 3.068 -5.523 26.562 0.00 0.00 -0.337 OA
ATOM 27 C UNL 1 3.332 -6.924 26.508 0.00 0.00 +0.198 C
ATOM 28 C UNL 1 2.657 -7.517 25.278 0.00 0.00 +0.171 C
ATOM 29 C UNL 1 3.245 -6.869 24.018 0.00 0.00 +0.180 C
ATOM 30 C UNL 1 3.211 -5.333 24.109 0.00 0.00 +0.214 C
BRANCH 30 31
ATOM 31 O UNL 1 1.858 -4.902 23.864 0.00 0.00 -0.383 OA
ATOM 32 H UNL 1 1.390 -4.872 24.720 0.00 0.00 +0.210 HD
ENDBRANCH 30 31
BRANCH 29 33
ATOM 33 O UNL 1 4.564 -7.387 23.795 0.00 0.00 -0.386 OA
ATOM 34 H UNL 1 5.028 -7.469 24.652 0.00 0.00 +0.210 HD
ENDBRANCH 29 33
BRANCH 28 35
ATOM 35 O UNL 1 2.821 -8.933 25.252 0.00 0.00 -0.387 OA
ATOM 36 H UNL 1 2.013 -9.299 24.841 0.00 0.00 +0.210 HD
ENDBRANCH 28 35
ENDBRANCH 24 25
ENDBRANCH 7 24
BRANCH 1 37
ATOM 37 O UNL 1 7.129 2.184 22.481 0.00 0.00 -0.452 OA
BRANCH 37 39
ATOM 38 C UNL 1 8.764 3.698 23.728 0.00 0.00 +0.275 C
ATOM 39 C UNL 1 7.295 3.448 23.212 0.00 0.00 +0.352 C
ATOM 40 O UNL 1 6.754 4.577 22.488 0.00 0.00 -0.330 OA
ATOM 41 C UNL 1 6.823 5.827 23.195 0.00 0.00 +0.179 C
ATOM 42 C UNL 1 8.282 6.185 23.510 0.00 0.00 +0.178 C
ATOM 43 C UNL 1 8.882 5.079 24.403 0.00 0.00 +0.192 C
BRANCH 43 44
ATOM 44 O UNL 1 10.244 5.408 24.716 0.00 0.00 -0.385 OA
ATOM 45 H UNL 1 10.616 5.887 23.958 0.00 0.00 +0.210 HD
ENDBRANCH 43 44
BRANCH 42 46
ATOM 46 O UNL 1 9.021 6.375 22.292 0.00 0.00 -0.386 OA
ATOM 47 H UNL 1 9.359 5.507 21.975 0.00 0.00 +0.210 HD
ENDBRANCH 42 46
BRANCH 41 48
ATOM 48 C UNL 1 6.141 6.921 22.359 0.00 0.00 +0.190 C
BRANCH 48 49
ATOM 49 O UNL 1 6.699 6.999 21.049 0.00 0.00 -0.392 OA
ATOM 50 H UNL 1 7.628 7.279 21.145 0.00 0.00 +0.210 HD
ENDBRANCH 48 49
ENDBRANCH 41 48
BRANCH 38 51
ATOM 51 O UNL 1 9.336 2.615 24.515 0.00 0.00 -0.452 OA
BRANCH 51 53
ATOM 52 C UNL 1 10.605 2.233 22.596 0.00 0.00 +0.136 C
ATOM 53 C UNL 1 10.330 1.841 24.024 0.00 0.00 +0.304 C
ATOM 54 O UNL 1 10.902 0.964 24.640 0.00 0.00 -0.251 OA
ENDBRANCH 51 53
ENDBRANCH 38 51
ENDBRANCH 37 39
ENDBRANCH 1 37
TORSDOF 17
ENDMDL
MODEL 9
REMARK VINA RESULT: -6.3 2.050 4.486
REMARK Name =
REMARK 18 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_1 and C_2
REMARK 2 A between atoms: C_2 and O_4
REMARK 3 A between atoms: O_4 and C_5
REMARK 4 A between atoms: C_7 and O_54
REMARK 5 A between atoms: C_9 and O_53
REMARK 6 A between atoms: C_11 and C_51
REMARK 7 A between atoms: C_14 and O_16
REMARK 8 A between atoms: O_16 and C_17
REMARK 9 A between atoms: C_18 and C_43
REMARK 10 A between atoms: C_22 and O_29
REMARK 11 A between atoms: C_24 and O_28
REMARK 12 A between atoms: O_29 and C_30
REMARK 13 A between atoms: C_32 and O_42
REMARK 14 A between atoms: C_34 and O_41
REMARK 15 A between atoms: C_36 and O_40
REMARK 16 A between atoms: C_45 and O_50
REMARK 17 A between atoms: C_46 and O_49
REMARK 18 A between atoms: C_51 and O_52
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 5.217 -1.372 25.251 0.00 0.00 +0.214 A
ATOM 2 C UNL 1 5.077 -0.132 26.093 0.00 0.00 +0.238 A
ATOM 3 O UNL 1 4.196 -0.017 26.935 0.00 0.00 -0.283 OA
ATOM 4 C UNL 1 6.035 0.957 25.925 0.00 0.00 +0.109 A
ATOM 5 C UNL 1 7.104 0.732 25.081 0.00 0.00 +0.147 A
ATOM 6 C UNL 1 8.049 1.740 24.875 0.00 0.00 +0.093 A
ATOM 7 C UNL 1 7.920 2.982 25.512 0.00 0.00 +0.131 A
ATOM 8 C UNL 1 6.868 3.190 26.403 0.00 0.00 +0.092 A
ATOM 9 O UNL 1 7.304 -0.452 24.428 0.00 0.00 -0.451 OA
ATOM 10 C UNL 1 5.920 2.186 26.598 0.00 0.00 +0.135 A
ATOM 11 C UNL 1 6.352 -1.473 24.509 0.00 0.00 +0.181 A
ENDROOT
BRANCH 11 12
ATOM 12 C UNL 1 6.841 -2.621 23.682 0.00 0.00 +0.025 A
ATOM 13 C UNL 1 7.729 -3.576 24.223 0.00 0.00 +0.015 A
ATOM 14 C UNL 1 7.906 -4.837 23.618 0.00 0.00 +0.050 A
ATOM 15 C UNL 1 7.190 -5.156 22.475 0.00 0.00 +0.158 A
ATOM 16 C UNL 1 6.352 -4.210 21.894 0.00 0.00 +0.159 A
ATOM 17 C UNL 1 6.173 -2.952 22.484 0.00 0.00 +0.060 A
BRANCH 16 18
ATOM 18 O UNL 1 5.679 -4.592 20.761 0.00 0.00 -0.503 OA
ATOM 19 H UNL 1 6.326 -4.701 20.045 0.00 0.00 +0.292 HD
ENDBRANCH 16 18
BRANCH 15 20
ATOM 20 O UNL 1 7.281 -6.416 21.953 0.00 0.00 -0.503 OA
ATOM 21 H UNL 1 6.371 -6.773 21.983 0.00 0.00 +0.292 HD
ENDBRANCH 15 20
ENDBRANCH 11 12
BRANCH 10 22
ATOM 22 O UNL 1 4.872 2.425 27.440 0.00 0.00 -0.506 OA
ATOM 23 H UNL 1 4.271 3.095 27.078 0.00 0.00 +0.292 HD
ENDBRANCH 10 22
BRANCH 7 24
ATOM 24 O UNL 1 8.785 4.040 25.328 0.00 0.00 -0.461 OA
BRANCH 24 25
ATOM 25 C UNL 1 8.927 4.412 23.950 0.00 0.00 +0.339 C
ATOM 26 O UNL 1 10.022 3.738 23.314 0.00 0.00 -0.337 OA
ATOM 27 C UNL 1 11.301 4.173 23.771 0.00 0.00 +0.198 C